[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate

C21H19N3O6S — CID 110529671

IUPAC[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(C)=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6S/c1-11-18(12(2)25)19(23-21(31)22-11)13-7-8-16(17(10-13)29-3)30-20(26)14-5-4-6-15(9-14)24(27)28/h4-10,19H,1-3H3,(H2,22,23,31)
InChIKeySVDJUAWVJAOEER-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.20
Rot. Bonds6

About [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate

[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate (PubChem CID 110529671) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate
PubChem CID110529671
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(C)=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6S/c1-11-18(12(2)25)19(23-21(31)22-11)13-7-8-16(17(10-13)29-3)30-20(26)14-5-4-6-15(9-14)24(27)28/h4-10,19H,1-3H3,(H2,22,23,31)
InChIKeySVDJUAWVJAOEER-UHFFFAOYSA-N
XLogP3.20
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847463
(2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462419
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate
CID 19656056
(2S)-2-[4-[(4R)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462421
(4R)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 777354
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4207442
1-[4-(2-chloro-5-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 102324236
(4R)-N-(3-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7801230
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 50888139

Frequently Asked Questions

What is the IUPAC name of [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate?
The IUPAC name of [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate (CID 110529671) is [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate?
The canonical SMILES for [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate is COc1cc(C2NC(=S)NC(C)=C2C(C)=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate?
The InChIKey is SVDJUAWVJAOEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-11-18(12(2)25)19(23-21(31)22-11)13-7-8-16(17(10-13)29-3)30-20(26)14-5-4-6-15(9-14)24(27)28/h4-10,19H,1-3H3,(H2,22,23,31).
What are the key properties of [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate?
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate has a molecular weight of 441.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate is sourced from PubChem (CID 110529671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).